3-[({[2-carboxy-2-acetamido(1,2-13C2)ethyl]sulfanyl}carbonyl)sulfanyl]-2-acetamido(2,3-13C2)propanoic acid

• ChemBase ID: 135991
• Molecular Formular: C11H16N2O7S2
• Molecular Mass: 358.34137715
• Monoisotopic Mass: 358.047382
• SMILES: CC(=O)[15NH][13CH]([13CH2]SC(=O)S[13CH2][13CH](C(=O)O)[15NH]C(=O)C)C(=O)O
• Canonical SMILES: O=C(S[13CH2][13CH](C(=O)O)[15NH]C(=O)C)S[13CH2][13CH](C(=O)O)[15NH]C(=O)C
• InChI: InChI=1S/C11H16N2O7S2/c1-5(14)12-7(9(16)17)3-21-11(20)22-4-8(10(18)19)13-6(2)15/h7-8H,3-4H2,1-2H3,(H,12,14)(H,13,15)(H,16,17)(H,18,19)/i3+1,4+1,7+1,8+1,12+1,13+1
• InChIKey: VNAGVNLMNDSLQL-IBTDEODGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[({[2-carboxy-2-acetamido(1,2-^1^3C₂)ethyl]sulfanyl}carbonyl)sulfanyl]-2-acetamido(2,3-^1^3C₂)propanoic acid
• IUPAC Traditional name: 3-[({[2-carboxy-2-acetamido(1,2-^1^3C₂)ethyl]sulfanyl}carbonyl)sulfanyl]-2-acetamido(2,3-^1^3C₂)propanoic acid
• Synonyms: Bis(N-acetyl-DL-cysteinyl-2,3-13C2,15N)carbonyl; 双(N-乙酰基-DL-半胱氨酰-2,3-13C2,15N)羰基

Database IDs

• MDL Number: MFCD09842654
• PubChem SID: 162230262
• PubChem CID: 71309529

CALCULATED PROPERTIES

• Acid pKa: 2.909468
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -5.4531693
• LogD (pH = 7.4): -7.8856487
• Log P: -1.0446676
• Molar Refractivity: 78.4812 cm^3
• Polarizability: 31.067911 Å^3
• Polar Surface Area: 149.87 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 61-62 °C
• Mass Shift: M+6

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95% (CP)
• Isotopic Purity: 98 atom % 15N; 99 atom % 13C
• Mol. Weight: mol wt 358.30 by atom % calculation
• Empirical Formula (Hill Notation): 13C4C7H1615N2O7S2

DETAILS

Sigma Aldrich - 651966

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.